Ligand profile

ZINC2546072

Virtual-screening candidate from ZINC.

Bound to: VK055_3994 — uracil DNA glycosylase superfamily protein

Via homolog UniProt Q13569 Formula C₁₀H₇N₃O₃
Tanimoto 0.51
Mol. weight 217.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2546072
UniProt (similar protein)
Q13569
Tanimoto
0.514
Target protein
VK055_3994

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.18 Da
LogP (Crippen) 0.53
H-bond donors 2
H-bond acceptors 4
TPSA 95.94 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₀H₇N₃O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 95.9
  • −1 ≤ LogP ≤ 5 0.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.2
  • LogP ≤ 5 0.53
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1c[nH]c(=O)nc1-c1ccncc1
InChI 
InChI=1S/C10H7N3O3/c14-9(15)7-5-12-10(16)13-8(7)6-1-3-11-4-2-6/h1-5H,(H,14,15)(H,12,13,16)
InChIKey 
FWWQGZXKSFALHJ-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
1RT
Homolog
Q13569

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3994.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 13

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)